|کد مقاله||کد نشریه||سال انتشار||مقاله انگلیسی||ترجمه فارسی||نسخه تمام متن|
|442873||692413||2016||6 صفحه PDF||سفارش دهید||دانلود کنید|
• Rapid analysis and visualization of reaction between molecule and a monoatomic probe.
• Case studies reported exploring the range of possible hydrogen atom addition modes.
• We confirm our predictions using previously reported muon addition reactions
RADMAP, an open source program, allows for rapid analysis and visualization of the earliest stages of reactions between any molecule and a monoatomic probe (i.e., H*, H+, H−, Br*, or any other monoatomic species) using ab initio methods. This program creates non-planar potential energy surfaces of the initial interaction between a molecule of interest and the monoatomic probe. These surfaces can be used to both predict the site of addition as well as provide a qualitative estimate for the relative proportion of the formation of adducts; therefore, it gives insight into both the reactivity and the kinetic stability of a molecule. The program presents a way to quickly predict the number of signals anticipated in transverse field muon spin resonance spectra as well as their relative intensities.
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Journal: Journal of Molecular Graphics and Modelling - Volume 64, March 2016, Pages 147–152